PubChemLite - 67905-57-1 (C22H19N3O8S2)

Structural Information

Molecular Formula

SMILES

CNCC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C22H19N3O8S2/c1-24-10-11-6-7-14(16(8-11)34(28,29)30)25-15-9-17(35(31,32)33)20(23)19-18(15)21(26)12-4-2-3-5-13(12)22(19)27/h2-9,24-25H,10,23H2,1H3,(H,28,29,30)(H,31,32,33)

InChIKey

SGFDSAHHKPGGAH-UHFFFAOYSA-N

Compound name

1-amino-4-[4-(methylaminomethyl)-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	518.06862	210.5
[M+Na]+	540.05056	216.1
[M-H]-	516.05406	213.9
[M+NH4]+	535.09516	215.7
[M+K]+	556.02450	210.8
[M+H-H2O]+	500.05860	202.7
[M+HCOO]-	562.05954	217.3
[M+CH3COO]-	576.07519	245.8
[M+Na-2H]-	538.03601	218.6
[M]+	517.06079	214.1
[M]-	517.06189	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.06862

210.5

[M+Na]+

540.05056

216.1

[M-H]-

516.05406

213.9

[M+NH4]+

535.09516

215.7

[M+K]+

556.02450

210.8

[M+H-H2O]+

500.05860

202.7

[M+HCOO]-

562.05954

217.3

[M+CH3COO]-

576.07519

245.8

[M+Na-2H]-

538.03601

218.6

[M]+

517.06079

214.1

[M]-

517.06189

214.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

67905-57-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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